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I-TASSER results for job id Rv1716

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

 Input Sequence in FASTA format
 Predicted Secondary Structure
 Predicted Solvent Accessibility
 Predicted Normalized B-facotr
 Top 10 threading templates used by I-TASSER
 Top 5 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)
 Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)


 Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)


  Ligand binding sites

Rank C-score Cluster
size
PDB
Hit
Lig
Name
Download
Complex
Ligand Binding Site Residues
10.38 13 1r61B ZN Rep, Mult 59,63,65,69,213,225
20.16 5 4co9A ZN Rep, Mult 59,63,65,225
30.14 8 6r1rA III Rep, Mult 152,153,154,155,156,157,218,219,220
40.02 1 3hneB TTP Rep, Mult 149,217,219,220
50.02 1 2b0a0 III Rep, Mult 16,18,20,21,22,23,40,48,49,50,51,52,53,54,55,56,57,58,68,69,86,242,244,245,246,247,248,252,255,257,259

Download the all possible binding ligands and detailed prediction summary.
Download the templates clustering results.
(a)C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)Cluster size is the total number of templates in a cluster.
(c)Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column.
Mult is the complex structures with all potential binding ligands in the cluster.

  Enzyme Commission (EC) numbers and active sites

RankCscoreECPDB
Hit
TM-scoreRMSDaIDENaCovEC NumberActive Site Residues
10.0603gnoA0.3825.710.0780.5983.2.1.21NA
20.0601gnxA0.3316.330.0570.5653.2.1.21225
30.0603bq5A0.3766.210.0550.6302.1.1.14NA
40.0601zy9A0.4045.730.0610.6563.2.1.2288
50.0601cvrA0.3955.620.0640.6233.4.22.37NA
60.0602pbgA0.3895.760.0590.6233.2.1.85226
70.0602dgaA0.3815.690.0650.5983.2.1.21NA
80.0602e9lA0.3916.010.0500.6303.2.1.21NA
90.0602jf6B0.3845.640.0690.5983.2.1.105NA
100.0602jkpB0.4205.430.0730.6343.2.1.20NA
110.0601bxnA0.3825.480.0540.5874.1.1.39NA
120.0601peuA0.4156.130.0550.6921.17.4.1212
130.0601iwaA0.3815.400.0500.5834.1.1.39120
140.0601svdA0.3855.310.0500.5874.1.1.39NA
150.0602zxqA0.3826.120.0430.6383.2.1.97158
160.0601t7lA0.3866.170.0430.6342.1.1.14NA
170.0601dwaM0.3825.600.0520.5873.2.1.147NA
180.0602j5wA0.3816.050.0340.6271.16.3.1NA
190.0602g3mF0.3936.190.0390.6743.2.1.20NA

(a)CscoreEC is the confidence score for the EC number prediction. CscoreEC values range in between [0-1];
where a higher score indicates a more reliable EC number prediction.
(b)TM-score is a measure of global structural similarity between query and template protein.
(c)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa is the percentage sequence identity in the structurally aligned region.
(e)Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided
by length of the query protein.

  Gene Ontology (GO) terms

Homologous GO templates in PDB 
RankCscoreGOTM-scoreRMSDaIDENaCovPDB HitAssociated GO Terms
00.390.7131.440.220.754co9A GO:0004061 GO:0004328 GO:0006569 GO:0016787 GO:0019441 GO:0043420
10.390.7280.890.250.744cobA GO:0004061 GO:0004328 GO:0006569 GO:0016787 GO:0019441 GO:0043420
20.380.7251.080.260.754cogA GO:0004061 GO:0004328 GO:0006569 GO:0016787 GO:0019441 GO:0043420
30.380.6442.480.240.721r61A GO:0004061 GO:0019441 GO:0046872
40.290.7252.810.220.834m8dD GO:0004061 GO:0019441 GO:0046872
50.210.5952.410.240.672b0aA GO:0004061 GO:0019441
60.060.2596.530.060.463h9eP GO:0004365 GO:0005634 GO:0005737 GO:0005829 GO:0006006 GO:0006094 GO:0006096 GO:0007286 GO:0016491 GO:0016620 GO:0030317 GO:0031514 GO:0045821 GO:0050661 GO:0051287 GO:0055114 GO:0061621
70.060.2796.280.030.482aq5A GO:0001772 GO:0001845 GO:0001891 GO:0003779 GO:0003785 GO:0005737 GO:0005769 GO:0005829 GO:0005856 GO:0005884 GO:0005886 GO:0005911 GO:0005938 GO:0006816 GO:0006909 GO:0007015 GO:0008022 GO:0008064 GO:0008092 GO:0008360 GO:0015629 GO:0016020 GO:0016477 GO:0030027 GO:0030036 GO:0030335 GO:0030424 GO:0030595 GO:0030670 GO:0030833 GO:0030864 GO:0031252 GO:0031339 GO:0031410 GO:0031589 GO:0032036 GO:0032796 GO:0032956 GO:0034097 GO:0038180 GO:0042102 GO:0042802 GO:0042803 GO:0043029 GO:0043234 GO:0043320 GO:0043524 GO:0043548 GO:0044822 GO:0045335 GO:0048873 GO:0050870 GO:0050918 GO:0051015 GO:0051126 GO:0051279 GO:0061502 GO:0070062 GO:0071353
80.060.2655.410.090.412ab0A GO:0003713 GO:0005634 GO:0005739 GO:0005829 GO:0006357 GO:0009228 GO:0009408 GO:0016787 GO:0019172 GO:0019243 GO:0019249 GO:0034599 GO:0042026 GO:0042254 GO:0070301
90.060.2636.350.080.465c7iO GO:0004365 GO:0005634 GO:0005737 GO:0005929 GO:0006006 GO:0006096 GO:0016491 GO:0016620 GO:0030317 GO:0031514 GO:0035686 GO:0045821 GO:0050661 GO:0051287 GO:0055114 GO:0097228
100.060.2696.680.060.493tp9A GO:0046872
110.060.2625.330.090.402fcrA GO:0009055 GO:0010181 GO:0055114
120.060.2246.480.060.402yiuA GO:0005886 GO:0006122 GO:0008121 GO:0009055 GO:0016020 GO:0016021 GO:0016491 GO:0022904 GO:0045275 GO:0046872 GO:0055114 GO:0070469 GO:1902600
130.060.2276.890.060.413td7A GO:0016491 GO:0016972 GO:0019012 GO:0055114
140.060.2885.990.060.484z8sA GO:0006952 GO:0016787 GO:0017148 GO:0030598
150.060.1935.470.090.293j9wAL GO:0000049 GO:0003723 GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0015935 GO:0019843 GO:0030529 GO:0046677
160.060.2094.580.060.293lyhB GO:0009236 GO:0016852
170.060.2025.120.080.303dxdA GO:0001540 GO:0003682 GO:0005634 GO:0005654 GO:0005737 GO:0005886 GO:0006302 GO:0006351 GO:0006355 GO:0006915 GO:0006974 GO:0007050 GO:0007165 GO:0007409 GO:0008134 GO:0010039 GO:0010976 GO:0016020 GO:0016568 GO:0016607 GO:0030027 GO:0030308 GO:0030426 GO:0032403 GO:0042393 GO:0042734 GO:0042995 GO:0043025 GO:0043065 GO:0043197 GO:0043234 GO:0043967 GO:0044304 GO:0045202 GO:0045211 GO:0045739 GO:0045893 GO:0045944 GO:0048156 GO:0048471 GO:0050714 GO:0050760 GO:0070064 GO:1990761 GO:1990812
180.060.1715.400.030.272cyeC


Consensus prediction of GO terms
 
Molecular Function GO:0004061 GO:0004328 GO:0046872
GO-Score 0.90 0.77 0.56
Biological Processes GO:0019441 GO:0043420
GO-Score 0.90 0.77
Cellular Component
GO-Score

(a)CscoreGO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)TM-score is a measure of global structural similarity between query and template protein.
(c)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa is the percentage sequence identity in the structurally aligned region.
(e)Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on CscoreGO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]



Please cite the following articles when you use the I-TASSER server:
1. J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2. J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.